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ASINEX-ZINC02268142

 MMsINC code: MMs00266768
Type: Tautomer
Formula: C18H27ClN4
SMILES:   Clc1cc2nc(nc(NC(CCCN(CC)CC)C)c2cc1)C
InChI:   InChI=1/C18H27ClN4/c1-5-23(6-2)11-7-8-13(3)20-18-16-10-9-15(19)12-17(16)21-14(4)22-18/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.895 g/mol  logS: -4.25178  SlogP: 4.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185331  Sterimol/B1: 2.36388  Sterimol/B2: 5.25517  Sterimol/B3: 6.68264
  Sterimol/B4: 7.42121  Sterimol/L: 14.3526 
 
 Surface and Volume Properties
  Accessible surface: 644.064  Positive charged surface: 416.661  Negative charged surface: 222.091  Volume: 342.5
  Hydrophobic surface: 542.472  Hydrophilic surface: 101.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00266767
ASINEX-ZINC02268142